Molecule card · MolClass #64972
RF 03874
RF 03874: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- RF 03874Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 64972
- InChIKey
- UCZYOPOUMJDWBU-LFIBNONCSA-N
- Canonical SMILES
- COC(=O)C2CSCCC2(=NNc1ccc(cc1Cl)Cl)
- Standard InChI
- InChI=1S/C13H14Cl2N2O2S/c1-19-13(18)9-7-20-5-4-11(9)16-17-12-3-2-8(14)6-10(12)15/h2-3,6,9,17H,4-5,7H2,1H3/b16-11+
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2CCSCC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.956
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RF 03874